4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)

C98H78BClF6N2O6P4Pd — CID 158581126

IUPAC4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)
SMILESFC(F)(F)c1cccnc1Cl.O=C(O)c1ccc(-c2ncccc2C(F)(F)F)cc1.O=C(O)c1ccc(B(O)O)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H8F3NO2.C7H7BO4.C6H3ClF3N.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,16)10-2-1-7-17-11(10)8-3-5-9(6-4-8)12(18)19;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-4(6(8,9)10)2-1-3-11-5;/h4*1-15H;1-7H,(H,18,19);1-4,11-12H,(H,9,10);1-3H;
InChIKeyHTGMACMVGBKCPF-UHFFFAOYSA-N
MW1770.28 g/mol
LogP19.06
Rot. Bonds16

About 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)

4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane) (PubChem CID 158581126) has the molecular formula C98H78BClF6N2O6P4Pd and a molecular weight of 1770.28 g/mol. Its IUPAC name is 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)
PubChem CID158581126
Molecular FormulaC98H78BClF6N2O6P4Pd
Molecular Weight1770.28 g/mol
Exact Mass1768.35
IUPAC Name4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)
SMILESFC(F)(F)c1cccnc1Cl.O=C(O)c1ccc(-c2ncccc2C(F)(F)F)cc1.O=C(O)c1ccc(B(O)O)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H8F3NO2.C7H7BO4.C6H3ClF3N.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,16)10-2-1-7-17-11(10)8-3-5-9(6-4-8)12(18)19;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-4(6(8,9)10)2-1-3-11-5;/h4*1-15H;1-7H,(H,18,19);1-4,11-12H,(H,9,10);1-3H;
InChIKeyHTGMACMVGBKCPF-UHFFFAOYSA-N
XLogP19.06
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001770.28
LogP ≤ 519.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)?
The IUPAC name of 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane) (CID 158581126) is 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane) is FC(F)(F)c1cccnc1Cl.O=C(O)c1ccc(-c2ncccc2C(F)(F)F)cc1.O=C(O)c1ccc(B(O)O)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)?
The InChIKey is HTGMACMVGBKCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H8F3NO2.C7H7BO4.C6H3ClF3N.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,16)10-2-1-7-17-11(10)8-3-5-9(6-4-8)12(18)19;9-7(10)5-1-3-6(4-2-5)8(11)12;7-5-4(6(8,9)10)2-1-3-11-5;/h4*1-15H;1-7H,(H,18,19);1-4,11-12H,(H,9,10);1-3H;.
What are the key properties of 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane)?
4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane) has a molecular weight of 1770.28 g/mol, XLogP of 19.06, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-boronobenzoic acid;2-chloro-3-(trifluoromethyl)pyridine;palladium;4-[3-(trifluoromethyl)-2-pyridinyl]benzoic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158581126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).